Hongxing Lei

TL;DR: In the era of big data, GSA is not only an important complement to existing INSDC members by alleviating the increasing burdens of handling sequence data deluge, but also takes the significant responsibility for global big data archive and provides free unrestricted access to all publicly available data in support of research activities throughout the world.

TL;DR: A comprehensive picture of the kinetics and thermodynamics of HP35 folding emerges when the results from replica exchange and conventional molecular dynamics simulations are combined.

TL;DR: The optimized torsion parameters, together with those in ff02, allow us to carry out simulations on proteins and peptides with the consideration of polarization and demonstrated good balance among these three important regions.

TL;DR: Using all-atom molecular dynamics simulations with the explicit solvent model, two specific binding modes of Congo red molecules to a protofibril formed by an amyloidogenic fragment (GNNQQNY) of the yeast prion protein Sup35 are identified and characterized.

TL;DR: Molecular dynamics simulations of the binding of ThT and its neutral analog BTA-1 to model protofibrils of the Alzheimer's disease Abeta(16-22) (amyloid beta) peptide reveal two binding modes located at the grooves of the beta-sheet surfaces and at the ends of thebeta-sheet.